Crystallography Open Database

Information card for entry 7156741

Preview

Coordinates	7156741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 N2 O5
Calculated formula	C21 H18 N2 O5
Title of publication	Phosphine-catalyzed regiospecific (3 + 2) cyclization of 3-nitroindoles with allene esters.
Authors of publication	Jin, Li-Wen; Jiang, Fei; Chen, Ke-Wei; Du, Bai-Xiang; Mei, Guang-Jian; Shi, Feng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	16
Pages of publication	3894 - 3901
a	15.7507 ± 0.0018 Å
b	9.3997 ± 0.0011 Å
c	12.8142 ± 0.0015 Å
α	90°
β	93.56 ± 0.002°
γ	90°
Cell volume	1893.5 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1139
Residual factor for significantly intense reflections	0.0715
Weighted residual factors for significantly intense reflections	0.2062
Weighted residual factors for all reflections included in the refinement	0.2455
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225164 (current)	2019-11-08	cif/ Updating files of 7156741 Original log message: Adding full bibliography for 7156741.cif.	7156741.cif
214310	2019-03-24	cif/ Adding structures of 7156741 via cif-deposit CGI script.	7156741.cif